Molecule

ID:35219

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-16-9-3-4-11(17-2)10(5-9)12-8(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)
InChIKey
KCSSPFHUWREFSY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1n[nH]cc1C=O)OC
Isomeric Smiles
c1(c2c(ccc(c2)OC)OC)c(c[nH]n1)C=O
Calculated Properties
JChem
Acid pKa
12.473053
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7076483
LogD (pH = 7.4)
1.7076615
Log P
1.7076653
Molar Refractivity
64.02
Polarizability
25.02376
Polar Surface Area
64.21
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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